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031fab210f
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update unittest for change in compute pair/local
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2025-05-15 23:28:46 -04:00 |
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629ec2eabe
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update for consistency with docs
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2025-05-15 23:16:31 -04:00 |
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5fd4d6bb87
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remove directionCorrection and update docs for compute pair/local and compute bond/local
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2025-05-15 23:15:59 -04:00 |
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c3c0180649
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correctly check for 32bit integer overflow
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2025-05-15 08:15:35 -04:00 |
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19cfd08eb8
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correctly enable GPU package and make fix imd wait in background for bucky+cnt example
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2025-05-15 08:15:01 -04:00 |
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179d4f0148
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work around C++ error
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2025-05-15 02:53:51 -04:00 |
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32588f075e
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remove assignments of variables to themselves
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2025-05-15 02:53:12 -04:00 |
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01bde55e9a
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match all argument types for powint()
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2025-05-13 12:53:03 -04:00 |
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68d2414b59
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Merge branch 'fix-kokkos-log2' of https://github.com/Luthaf/lammps into collected-small-changes
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2025-05-13 12:52:15 -04:00 |
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9ba50df9d8
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Select one overload of log2 for the kokkos build
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2025-05-13 16:09:13 +02:00 |
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83fa2cbc93
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enable PotentialFileReader class to change line buffer size
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2025-05-13 06:02:10 -04:00 |
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fdd91e597e
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add a few more tests for extracted global properties
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2025-05-13 02:44:05 -04:00 |
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75907ccf91
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add support to extract eflag/vflag_atom/global as global properties
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2025-05-13 02:32:27 -04:00 |
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2bcac9efba
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fix spelling issue
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2025-05-12 12:13:05 -04:00 |
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ef89edc4c6
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Additional edits
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2025-05-09 14:53:27 -06:00 |
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bb62f46404
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Merge branch 'kmc' of https://github.com/jtavenner-dev/lammps into kmc
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2025-05-09 14:27:05 -06:00 |
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17da04f07b
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Cleaned up language errors
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2025-05-09 14:25:08 -06:00 |
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6436cc87b7
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Corrected inconsistent voro-ID compute references and examples
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2025-05-09 14:23:03 -06:00 |
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3215141d9e
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Merge pull request #4584 from navlalli/update-docs
Update fix qtpie/reaxff and fix qeq/rel/reaxff docs
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2025-05-08 01:59:10 -04:00 |
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3be9a40bf8
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Merge branch 'develop' into update-docs
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2025-05-08 01:09:17 -04:00 |
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b69e8fff1f
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Merge pull request #4587 from akohlmey/collected-small-changes
Collected small changes and fixes
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2025-05-08 01:07:29 -04:00 |
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458c0844a8
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fix typo
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2025-05-07 17:44:38 -04:00 |
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22cddeee78
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fix spelling in comments
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2025-05-07 16:49:43 -04:00 |
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60fe08c328
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clarify and rewrap
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2025-05-07 15:47:35 -04:00 |
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38dffe2283
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Properly processing >1 fix set force
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2025-05-07 15:42:57 -04:00 |
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45944c4dc9
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Fixing passed arg from type to index
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2025-05-07 15:42:40 -04:00 |
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6c2f11ce75
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Merge branch 'develop' into update-docs
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2025-05-07 13:21:39 -06:00 |
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7c2c9ea286
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add missing versionadded tag
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2025-05-07 02:00:40 -04:00 |
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615dd589dd
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replace slow pow() function with faster and more accurate alternatives
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2025-05-06 15:21:06 -04:00 |
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c0a41bd638
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-05-06 15:06:43 -04:00 |
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c1e9adbd80
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Merge pull request #4574 from talinke/develop
New Fix for GJF Langevin Dynamics
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2025-05-06 13:24:06 -04:00 |
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48df0448df
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spelling
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2025-05-06 12:05:12 -04:00 |
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2d22092078
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additional info for pair style lj/smooth from Aidan
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2025-05-06 12:00:55 -04:00 |
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afcb97aaf2
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address spelling issues
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2025-05-05 20:22:00 -04:00 |
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fbfe1e6a7c
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-05-05 20:13:42 -04:00 |
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a528b88d8a
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Merge branch 'update-docs' of github.com:navlalli/lammps-qtpie into collected-small-changes
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2025-05-05 20:13:23 -04:00 |
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750cfbedd3
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Merge pull request #4579 from gsalkuin/bpm-fix-rigid
Update atom->quat in rigid fixes for bpm/rotational compatibility
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2025-05-05 20:09:53 -04:00 |
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a1cd18e4cf
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Merge pull request #4522 from willzunker/mdr-dev
MDR contact model updates: radius update and damping
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2025-05-05 20:07:36 -04:00 |
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3b17ea5363
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Merge pull request #4556 from Colvars/colvars-update
Update Colvars library to version 2025-04-18
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2025-05-05 20:03:27 -04:00 |
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0d7e07b9be
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export bond topology related per-atom data via library interface
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2025-05-05 06:25:22 -04:00 |
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7ec7745640
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make neighbor list settings, status, and bond/angle/dihedral/improper lists available to library interface
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2025-05-05 05:21:18 -04:00 |
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8d38ec4f18
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Merge branch 'mliap-torch-load-fix' of https://github.com/fglines-nv/lammps into collected-small-changes
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2025-05-03 21:22:53 -04:00 |
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228cf1e871
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Correct leftover references to vector inputs in docs
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2025-05-03 19:07:01 +02:00 |
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6c8e758e2b
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Fix subscript range checking typo
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2025-05-03 19:00:53 +02:00 |
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3fafec9cba
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do not try to suppress nvcc warning with LLVM based compilers. those fail when configuring MPI.
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2025-05-02 16:02:42 -04:00 |
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10077b057c
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Update fix_ave_moments.rst
Emphasized the difference in behavior between this fix and other fix ave/* commands with regards to Nevery, Nrepeat and Nfreq.
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2025-05-02 21:42:33 +02:00 |
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37221c080b
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Add self-citation
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2025-05-02 13:52:17 +01:00 |
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55a13efad0
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small update
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2025-05-02 00:30:22 -04:00 |
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a388bd38ee
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add LAMMPS-GUI screenshot image
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2025-05-02 00:21:41 -04:00 |
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edb060ccf5
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Add examples and expected output for ave/moments
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2025-05-02 01:20:37 +02:00 |
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